3-bromocyclohexa-2,4-dien-1-one

C6H5BrO — CID 89488225

IUPAC3-bromocyclohexa-2,4-dien-1-one
SMILESO=C1C=C(Br)C=CC1
InChIInChI=1S/C6H5BrO/c7-5-2-1-3-6(8)4-5/h1-2,4H,3H2
InChIKeyXPVDTPCVVJEKDD-UHFFFAOYSA-N
MW173.01 g/mol
LogP1.79
Rot. Bonds

About 3-bromocyclohexa-2,4-dien-1-one

3-bromocyclohexa-2,4-dien-1-one (PubChem CID 89488225) has the molecular formula C6H5BrO and a molecular weight of 173.01 g/mol. Its IUPAC name is 3-bromocyclohexa-2,4-dien-1-one.

Molecular Properties

Compound Name3-bromocyclohexa-2,4-dien-1-one
PubChem CID89488225
Molecular FormulaC6H5BrO
Molecular Weight173.01 g/mol
Exact Mass171.95
IUPAC Name3-bromocyclohexa-2,4-dien-1-one
SMILESO=C1C=C(Br)C=CC1
InChIInChI=1S/C6H5BrO/c7-5-2-1-3-6(8)4-5/h1-2,4H,3H2
InChIKeyXPVDTPCVVJEKDD-UHFFFAOYSA-N
XLogP1.79
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.01
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 3-bromocyclohexa-2,4-dien-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-bromocyclohexa-2,4-dien-1-one?
The IUPAC name of 3-bromocyclohexa-2,4-dien-1-one (CID 89488225) is 3-bromocyclohexa-2,4-dien-1-one.
What is the SMILES notation for 3-bromocyclohexa-2,4-dien-1-one?
The canonical SMILES for 3-bromocyclohexa-2,4-dien-1-one is O=C1C=C(Br)C=CC1.
What is the InChIKey of 3-bromocyclohexa-2,4-dien-1-one?
The InChIKey is XPVDTPCVVJEKDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5BrO/c7-5-2-1-3-6(8)4-5/h1-2,4H,3H2.
What are the key properties of 3-bromocyclohexa-2,4-dien-1-one?
3-bromocyclohexa-2,4-dien-1-one has a molecular weight of 173.01 g/mol, XLogP of 1.79, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromocyclohexa-2,4-dien-1-one is sourced from PubChem (CID 89488225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).